178536
  -OEChem-10261720123D

 39 41  0     1  0  0  0  0  0999 V2000
   -4.9020    0.8183   -0.2145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8675    2.8367   -0.5463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6623    0.8884   -0.1390 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0760   -2.2720   -0.7614 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2208    3.4478    0.4588 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9754   -0.5034   -0.0574 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1578   -1.2422    0.9835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7870   -1.5757    0.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5489   -0.9879    0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4594   -0.4707    0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073   -0.3247    0.2695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7451   -2.2072   -0.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2576   -0.6670    0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0885    0.9992    0.8609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5617   -2.7854   -0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7104   -3.1253   -0.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7261   -1.1388   -0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9095    2.1547   -0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8050    1.6371   -0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0880    4.5181   -0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8201   -0.9187   -1.0614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6663   -2.1769    1.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0924   -0.6640    1.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0051   -1.2575   -0.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6845   -0.5415    1.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    0.2750    1.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7254    1.2656   -0.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4392    1.1655    1.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1165    1.0116    1.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3794   -3.4852   -0.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8847   -4.0669   -1.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7835   -1.0150   -0.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5096   -3.0446   -1.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8738    2.1549   -0.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5581    1.9785   -1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1744    3.4361    0.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3151    5.4769   -0.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0654    4.5778   -0.9059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7810    4.3869   -1.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 19  1  0  0  0  0
  2 19  2  0  0  0  0
  3  6  1  0  0  0  0
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  3 27  1  0  0  0  0
  4 12  1  0  0  0  0
  4 17  1  0  0  0  0
  4 33  1  0  0  0  0
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  5 36  1  0  0  0  0
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  7 22  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET01792

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QGGCHSMZXKNGCK-LBPRGKRZSA-N/SDF?record_type=3d

> <SMILES>
[H]N1C([H])=C(C2=C([H])C(=C([H])C([H])=C12)C([H])([H])[C@]1([H])N([H])C(=O)OC1([H])[H])C([H])([H])C([H])([H])NC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C15H19N3O2/c1-16-5-4-11-8-17-14-3-2-10(7-13(11)14)6-12-9-20-15(19)18-12/h2-3,7-8,12,16-17H,4-6,9H2,1H3,(H,18,19)/t12-/m0/s1

> <INCHI_KEY>
QGGCHSMZXKNGCK-LBPRGKRZSA-N

> <FORMULA>
C15H19N3O2

> <MOLECULAR_WEIGHT>
273.336

> <EXACT_MASS>
273.147726864

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
29.805489323207315

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S)-4-({3-[2-(methylamino)ethyl]-1H-indol-5-yl}methyl)-1,3-oxazolidin-2-one

> <ALOGPS_LOGP>
1.50

> <JCHEM_LOGP>
1.659827350333333

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.14862344462595

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.12224905700704

> <JCHEM_PKA_STRONGEST_BASIC>
10.30816899738884

> <JCHEM_POLAR_SURFACE_AREA>
66.15

> <JCHEM_REFRACTIVITY>
77.1445

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S)-4-({3-[2-(methylamino)ethyl]-1H-indol-5-yl}methyl)-1,3-oxazolidin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$